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	hartrees
Energy at 0K	-245.842155
Energy at 298.15K
HF Energy	-245.842155
Nuclear repulsion energy	163.322885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3299	3299	0.31	116.48	0.10	0.19
2	A'	3273	3273	0.28	53.16	0.60	0.75
3	A'	3253	3253	0.56	86.65	0.36	0.53
4	A'	1622	1622	10.66	2.50	0.04	0.07
5	A'	1489	1489	32.16	39.24	0.18	0.30
6	A'	1419	1419	7.32	3.22	0.11	0.19
7	A'	1263	1263	7.26	16.88	0.09	0.17
8	A'	1176	1176	17.51	1.55	0.43	0.60
9	A'	1143	1143	9.16	14.68	0.09	0.16
10	A'	1053	1053	4.95	2.54	0.57	0.73
11	A'	956	956	33.72	4.27	0.14	0.25
12	A'	934	934	5.21	2.77	0.51	0.68
13	A'	929	929	2.53	1.12	0.73	0.84
14	A"	927	927	6.02	0.28	0.75	0.86
15	A"	891	891	0.12	0.62	0.75	0.86
16	A"	789	789	63.52	0.14	0.75	0.86
17	A"	662	662	1.16	0.21	0.75	0.86
18	A"	619	619	13.98	0.34	0.75	0.86

Atom	x (Å)	y (Å)
C1	1.122	0.362
C2	0.609	-0.957
C3	0.000	1.117
N4	-0.693	-0.975
O5	-1.081	0.340
H6	2.147	0.689
H7	1.144	-1.895
H8	-0.180	2.180

	C1	C2	C3	N4	O5	H6	H7	H8
C1		1.4156	1.3521	2.2541	2.2028	1.0759	2.2573	2.2359
C2	1.4156		2.1617	1.3019	2.1305	2.2531	1.0798	3.2349
C3	1.3521	2.1617		2.2036	1.3310	2.1889	3.2220	1.0782
N4	2.2541	1.3019	2.2036		1.3712	3.2914	2.0546	3.1962
O5	2.2028	2.1305	1.3310	1.3712		3.2464	3.1540	2.0484
H6	1.0759	2.2531	2.1889	3.2914	3.2464		2.7721	2.7633
H7	2.2573	1.0798	3.2220	2.0546	3.1540	2.7721		4.2848
H8	2.2359	3.2349	1.0782	3.1962	2.0484	2.7633	4.2848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N4	112.017	C1	C2	H7	129.041
C1	C3	O5	110.368	C1	C3	H8	133.548
C2	C1	C3	102.692	C2	C1	H6	128.946
C2	N4	O5	105.661	C3	C1	H6	128.362
C3	O5	N4	109.263	N4	C2	H7	118.942
O5	C3	H8	116.084

All results from a given calculation for C₃H₃NO (Isoxazole)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.129
2	C	0.399
3	C	0.350
4	N	-0.593
5	O	-0.471
6	H	0.142
7	H	0.149
8	H	0.152

	x	y	z	Total
	2.539	1.531	0.000	2.965
CHELPG
AIM
ESP

	x	y	z
x	6.955	-0.081	0.000
y	-0.081	7.583	0.000
z	0.000	0.000	4.428

<r²>	76.060
(<r²>)^1/2	8.721

All results from a given calculation for C3H3NO (Isoxazole)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₃NO (Isoxazole)